MassBank Record: MSBNK-Waters-WA001874
ACCESSION: MSBNK-Waters-WA001874
RECORD_TITLE: Topiramate; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.05.21)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Topiramate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H21NO8S
CH$EXACT_MASS: 339.09879
CH$SMILES: NS(=O)(=O)OCC(O2)(O3)C([H])(OC(C)(C)3)C([H])(O1)C([H])(C2)OC(C)(C)1
CH$IUPAC: InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
CH$LINK: CAS
97240-79-4
CH$LINK: INCHIKEY
KJADKKWYZYXHBB-XBWDGYHZSA-N
CH$LINK: COMPTOX
DTXSID8023688
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 14.320 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-01u0-0921000000-1016767ef3f206c08e09
PK$ANNOTATION: m/z type
340 [M+H]+
362 [M+Na]+
378 [M+K]+
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
100 27 27
101 74 74
103 27 27
104 16 16
107 59 59
109 67 67
110 24 24
113 114 114
114 12 12
122 20 20
124 114 114
125 67 67
126 94 94
127 999 999
128 51 51
138 20 20
139 16 16
144 24 24
149 43 43
167 200 200
168 27 27
176 16 16
184 717 717
185 368 368
186 31 31
189 114 114
204 16 16
206 63 63
207 16 16
224 149 149
242 31 31
247 12 12
264 588 588
265 74 74
266 35 35
282 74 74
283 12 12
305 24 24
322 12 12
340 16 16
357 35 35
362 196 196
364 12 12
378 192 192
379 20 20
//
system version 2.2.8-SNAPSHOT